(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride

C30H33ClF3N3O4 — CID 73347398

IUPAC(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H32F3N3O4.ClH/c31-30(32,33)16-36-24(25(38)34-19-4-2-1-3-5-19)28(39)10-11-29(36)21-14-18-8-9-20(37)23-22(18)27(29,26(28)40-23)12-13-35(21)15-17-6-7-17;/h1-5,8-9,17,21,24,26,37,39H,6-7,10-16H2,(H,34,38);1H/t21-,24-,26-,27+,28-,29-;/m1./s1
InChIKeySZRRXUPHMZHNHZ-MRDDCRTCSA-N
MW592.06 g/mol
LogP4.00
Rot. Bonds5

About (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride

(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride (PubChem CID 73347398) has the molecular formula C30H33ClF3N3O4 and a molecular weight of 592.06 g/mol. Its IUPAC name is (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride.

Molecular Properties

Compound Name(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride
PubChem CID73347398
Molecular FormulaC30H33ClF3N3O4
Molecular Weight592.06 g/mol
Exact Mass591.21
IUPAC Name(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIInChI=1S/C30H32F3N3O4.ClH/c31-30(32,33)16-36-24(25(38)34-19-4-2-1-3-5-19)28(39)10-11-29(36)21-14-18-8-9-20(37)23-22(18)27(29,26(28)40-23)12-13-35(21)15-17-6-7-17;/h1-5,8-9,17,21,24,26,37,39H,6-7,10-16H2,(H,34,38);1H/t21-,24-,26-,27+,28-,29-;/m1./s1
InChIKeySZRRXUPHMZHNHZ-MRDDCRTCSA-N
XLogP4.00
TPSA85.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.06
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2R,6R,14R,15R,16R)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide
CID 71659114
2-[(1S,2R,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-N-phenylacetamide
CID 71659501
N-benzyl-2-[(1S,2S,6R,14R,15R,16S)-5,17-bis(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]acetamide
CID 73347397
N-[(1S,2S,6R,14R,15S,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3-phenylpropanamide
CID 59939625
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 69278177
(4aS,7R,7aR,12bS)-7-anilino-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10047639
(1R,2S,6R,19R)-5-(cyclopropylmethyl)-19-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 140615662
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-N-(4-morpholin-4-ylphenyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-6-carboxamide
CID 91512718
(1S,7S,8S,20R)-11,33-bis(cyclopropylmethyl)-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17,27-tetrol
CID 59044885
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 67702563
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carboxylic acid
CID 11675121

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride?
The IUPAC name of (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride (CID 73347398) is (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride.
What is the SMILES notation for (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride?
The canonical SMILES for (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride is Cl.O=C(Nc1ccccc1)[C@H]1N(CC(F)(F)F)[C@@]23CC[C@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5.
What is the InChIKey of (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride?
The InChIKey is SZRRXUPHMZHNHZ-MRDDCRTCSA-N. The full InChI is InChI=1S/C30H32F3N3O4.ClH/c31-30(32,33)16-36-24(25(38)34-19-4-2-1-3-5-19)28(39)10-11-29(36)21-14-18-8-9-20(37)23-22(18)27(29,26(28)40-23)12-13-35(21)15-17-6-7-17;/h1-5,8-9,17,21,24,26,37,39H,6-7,10-16H2,(H,34,38);1H/t21-,24-,26-,27+,28-,29-;/m1./s1.
What are the key properties of (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride?
(1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride has a molecular weight of 592.06 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dihydroxy-N-phenyl-17-(2,2,2-trifluoroethyl)-13-oxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene-16-carboxamide;hydrochloride is sourced from PubChem (CID 73347398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).