(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

C27H19NO3 — CID 7345628

IUPAC(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
SMILESCOc1ccccc1[C@H]1c2c(c3ccccc3oc2=O)Nc2ccc3ccccc3c21
InChIInChI=1S/C27H19NO3/c1-30-21-12-6-4-10-18(21)24-23-17-9-3-2-8-16(17)14-15-20(23)28-26-19-11-5-7-13-22(19)31-27(29)25(24)26/h2-15,24,28H,1H3/t24-/m1/s1
InChIKeyVJIGWNNDPMXBDL-XMMPIXPASA-N
MW405.45 g/mol
LogP6.19
Rot. Bonds2

About (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one

(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (PubChem CID 7345628) has the molecular formula C27H19NO3 and a molecular weight of 405.45 g/mol. Its IUPAC name is (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.

Molecular Properties

Compound Name(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
PubChem CID7345628
Molecular FormulaC27H19NO3
Molecular Weight405.45 g/mol
Exact Mass405.14
IUPAC Name(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
SMILESCOc1ccccc1[C@H]1c2c(c3ccccc3oc2=O)Nc2ccc3ccccc3c21
InChIInChI=1S/C27H19NO3/c1-30-21-12-6-4-10-18(21)24-23-17-9-3-2-8-16(17)14-15-20(23)28-26-19-11-5-7-13-22(19)31-27(29)25(24)26/h2-15,24,28H,1H3/t24-/m1/s1
InChIKeyVJIGWNNDPMXBDL-XMMPIXPASA-N
XLogP6.19
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.45
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

13-(3-bromo-4-hydroxy-5-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 3926468
13-pyridin-2-yl-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 2945209
(13R)-13-(4-heptoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one
CID 98221934
2-hydroxy-4-(2-methoxyphenyl)-2-methyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CID 71498651
2-(3-hydroxy-4-methoxyphenyl)-20-oxa-6,7,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),5,9,14,16,18-octaen-21-one
CID 164576350
12-(3,4,5-trimethoxyphenyl)-9-oxa-13-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,15,17,19,21-nonaen-10-one
CID 91962315
2-(3-chlorophenyl)-20-oxa-5,6,12-triazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),3(11),4(8),6,9,14,16,18-octaen-21-one
CID 137019051
(3R)-3-(2-methoxyphenyl)-3,4-dihydro-2H-benzo[f]quinolin-1-one
CID 781607
3-(2-methoxyphenyl)-3,4-dihydro-2H-benzo[f]quinolin-1-one
CID 2869986
12-(2,5-dimethoxyphenyl)-8,9,10,12-tetrahydro-7H-benzo[a]acridin-11-one
CID 6488260
1-(2,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 630483
(1R)-1-(2,5-dimethoxyphenyl)-2,4-dihydro-1H-benzo[f]quinolin-3-one
CID 801649

Frequently Asked Questions

What is the IUPAC name of (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The IUPAC name of (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one (CID 7345628) is (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one.
What is the SMILES notation for (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The canonical SMILES for (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is COc1ccccc1[C@H]1c2c(c3ccccc3oc2=O)Nc2ccc3ccccc3c21.
What is the InChIKey of (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
The InChIKey is VJIGWNNDPMXBDL-XMMPIXPASA-N. The full InChI is InChI=1S/C27H19NO3/c1-30-21-12-6-4-10-18(21)24-23-17-9-3-2-8-16(17)14-15-20(23)28-26-19-11-5-7-13-22(19)31-27(29)25(24)26/h2-15,24,28H,1H3/t24-/m1/s1.
What are the key properties of (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one?
(13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one has a molecular weight of 405.45 g/mol, XLogP of 6.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-(2-methoxyphenyl)-10-oxa-2-azapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4,6,8,15,17,19,21-nonaen-11-one is sourced from PubChem (CID 7345628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).