(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

C25H25FN2O3 — CID 122633379

IUPAC(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIInChI=1S/C25H25FN2O3/c1-30-18-7-6-14-12-19-25(29)13-16-15-4-2-3-5-17(15)27-21(16)23-24(25,20(14)22(18)31-23)8-10-28(19)11-9-26/h2-7,19,23,27,29H,8-13H2,1H3/t19-,23+,24+,25-/m1/s1
InChIKeyAIXOYUINYSOZKR-LJYZBVLISA-N
MW420.48 g/mol
LogP3.44
Rot. Bonds3

About (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol

(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (PubChem CID 122633379) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.

Molecular Properties

Compound Name(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
PubChem CID122633379
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314
InChIInChI=1S/C25H25FN2O3/c1-30-18-7-6-14-12-19-25(29)13-16-15-4-2-3-5-17(15)27-21(16)23-24(25,20(14)22(18)31-23)8-10-28(19)11-9-26/h2-7,19,23,27,29H,8-13H2,1H3/t19-,23+,24+,25-/m1/s1
InChIKeyAIXOYUINYSOZKR-LJYZBVLISA-N
XLogP3.44
TPSA57.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol with MolForge

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Related Compounds

(1S,2S,13S,21R)-22-pentyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 46878221
(1S,2S,13R,21R)-22-(2-phenylethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 10458677
22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 56664760
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759
(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
CID 10096967
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-(furan-2-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 46877698
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 163858489
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-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-triol
CID 10508302
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070
(1S,22S)-17-methoxy-23-methyl-5-(methylamino)-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930029

Frequently Asked Questions

What is the IUPAC name of (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The IUPAC name of (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol (CID 122633379) is (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol.
What is the SMILES notation for (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The canonical SMILES for (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CCF)CC[C@]314.
What is the InChIKey of (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
The InChIKey is AIXOYUINYSOZKR-LJYZBVLISA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-30-18-7-6-14-12-19-25(29)13-16-15-4-2-3-5-17(15)27-21(16)23-24(25,20(14)22(18)31-23)8-10-28(19)11-9-26/h2-7,19,23,27,29H,8-13H2,1H3/t19-,23+,24+,25-/m1/s1.
What are the key properties of (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol?
(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol has a molecular weight of 420.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol is sourced from PubChem (CID 122633379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).