(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone

C19H17NO3 — CID 14427877

IUPAC(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
SMILESCOc1ccc2c3c1C1OC1CC3CN2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-22-14-8-7-13-16-12(9-15-18(23-15)17(14)16)10-20(13)19(21)11-5-3-2-4-6-11/h2-8,12,15,18H,9-10H2,1H3
InChIKeyMQFCJZOEDWZYQG-UHFFFAOYSA-N
MW307.35 g/mol
LogP3.28
Rot. Bonds2

About (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone

(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone (PubChem CID 14427877) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
PubChem CID14427877
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
SMILESCOc1ccc2c3c1C1OC1CC3CN2C(=O)c1ccccc1
InChIInChI=1S/C19H17NO3/c1-22-14-8-7-13-16-12(9-15-18(23-15)17(14)16)10-20(13)19(21)11-5-3-2-4-6-11/h2-8,12,15,18H,9-10H2,1H3
InChIKeyMQFCJZOEDWZYQG-UHFFFAOYSA-N
XLogP3.28
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R,9R,11S)-7-bromo-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl]-phenylmethanone
CID 10450887
(4-amino-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl)-phenylmethanone
CID 15712470
1-benzoyl-6-methoxy-2,2a,3,4-tetrahydrobenzo[cd]indol-5-one
CID 15712466
[(2aR,4R)-4-(dipropylamino)-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 15712475
[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
CID 10266284
1-benzoyl-4-(3,4-dimethoxyphenyl)pyrrolidin-2-one
CID 14537163
[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 11762535
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 57316133
3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
CID 67742872
(3R)-1-(4-methoxybenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 124609676

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone?
The IUPAC name of (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone (CID 14427877) is (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone.
What is the SMILES notation for (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone?
The canonical SMILES for (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone is COc1ccc2c3c1C1OC1CC3CN2C(=O)c1ccccc1.
What is the InChIKey of (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone?
The InChIKey is MQFCJZOEDWZYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-22-14-8-7-13-16-12(9-15-18(23-15)17(14)16)10-20(13)19(21)11-5-3-2-4-6-11/h2-8,12,15,18H,9-10H2,1H3.
What are the key properties of (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone?
(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone has a molecular weight of 307.35 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone is sourced from PubChem (CID 14427877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).