(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

C28H27ClN2O5 — CID 155912065

IUPAC(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C28H27ClN2O5/c1-35-24-10-8-18-13-26(24)36-25-12-17(6-9-23(25)32)7-11-27(33)30-22-16-31(15-20(18)22)28(34)14-19-4-2-3-5-21(19)29/h2-6,8-10,12-13,20,22,32H,7,11,14-16H2,1H3,(H,30,33)/t20-,22+/m0/s1
InChIKeyUHJAWIFLAHVMCS-RBBKRZOGSA-N
MW506.99 g/mol
LogP4.45
Rot. Bonds3

About (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one

(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (PubChem CID 155912065) has the molecular formula C28H27ClN2O5 and a molecular weight of 506.99 g/mol. Its IUPAC name is (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.

Molecular Properties

Compound Name(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
PubChem CID155912065
Molecular FormulaC28H27ClN2O5
Molecular Weight506.99 g/mol
Exact Mass506.16
IUPAC Name(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
SMILESCOc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3ccccc3Cl)C[C@@H]21
InChIInChI=1S/C28H27ClN2O5/c1-35-24-10-8-18-13-26(24)36-25-12-17(6-9-23(25)32)7-11-27(33)30-22-16-31(15-20(18)22)28(34)14-19-4-2-3-5-21(19)29/h2-6,8-10,12-13,20,22,32H,7,11,14-16H2,1H3,(H,30,33)/t20-,22+/m0/s1
InChIKeyUHJAWIFLAHVMCS-RBBKRZOGSA-N
XLogP4.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.99
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one with MolForge

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Related Compounds

(2R,6S)-14-hydroxy-18-methoxy-4-[2-(3-methoxyphenoxy)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155911113
(2R,6S)-14-hydroxy-18-methoxy-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155915719
(2R,6S)-14-hydroxy-4-(2-imidazo[2,1-b][1,3]thiazol-6-ylacetyl)-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155913964
(2R,6S)-14-hydroxy-18-methoxy-4-(3-methylimidazole-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155918693
(2R,6S)-14-hydroxy-18-methoxy-4-(4-propan-2-yloxybenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916938
(2R,6S)-14-hydroxy-18-methoxy-4-(4-morpholin-4-ylbenzoyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916686
(2R,6S)-14-hydroxy-18-methoxy-4-(6,7,8,9-tetrahydro-5H-imidazo[1,2-d][1,4]diazepine-2-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one;dihydrochloride
CID 155971533
(2R,6S)-14-hydroxy-4-(oxane-4-carbonyl)-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one
CID 155916554
(10R,15S)-13-[2-(4-hydroxypiperidin-1-yl)acetyl]-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131898748
(10S,15R)-13-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-23-methoxy-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 164638850
(3S,7S)-5-[2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
CID 137344413
(10R,15S)-23-methoxy-13-(5-methyl-1,2-oxazole-4-carbonyl)-2,9-dioxa-13,16-diazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),20(24),21-hexaen-17-one
CID 131939151

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The IUPAC name of (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one (CID 155912065) is (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one.
What is the SMILES notation for (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The canonical SMILES for (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is COc1ccc2cc1Oc1cc(ccc1O)CCC(=O)N[C@@H]1CN(C(=O)Cc3ccccc3Cl)C[C@@H]21.
What is the InChIKey of (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
The InChIKey is UHJAWIFLAHVMCS-RBBKRZOGSA-N. The full InChI is InChI=1S/C28H27ClN2O5/c1-35-24-10-8-18-13-26(24)36-25-12-17(6-9-23(25)32)7-11-27(33)30-22-16-31(15-20(18)22)28(34)14-19-4-2-3-5-21(19)29/h2-6,8-10,12-13,20,22,32H,7,11,14-16H2,1H3,(H,30,33)/t20-,22+/m0/s1.
What are the key properties of (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one?
(2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one has a molecular weight of 506.99 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[2-(2-chlorophenyl)acetyl]-14-hydroxy-18-methoxy-16-oxa-4,7-diazatetracyclo[15.3.1.111,15.02,6]docosa-1(21),11(22),12,14,17,19-hexaen-8-one is sourced from PubChem (CID 155912065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).