[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

C30H33FN4O3 — CID 121389608

IUPAC[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(c5ccc(F)cc5)C4)cc32)CC1
InChIInChI=1S/C30H33FN4O3/c1-37-25-11-6-21(7-12-25)30(36)35-18-22-3-2-14-32-29(22)33-26-13-10-24(17-27(26)35)34-15-16-38-28(19-34)20-4-8-23(31)9-5-20/h2-5,8-10,13-14,17,21,25,28H,6-7,11-12,15-16,18-19H2,1H3,(H,32,33)
InChIKeySZEAFMITVUJSAF-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.59
Rot. Bonds4

About [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone

[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (PubChem CID 121389608) has the molecular formula C30H33FN4O3 and a molecular weight of 516.62 g/mol. Its IUPAC name is [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.

Molecular Properties

Compound Name[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
PubChem CID121389608
Molecular FormulaC30H33FN4O3
Molecular Weight516.62 g/mol
Exact Mass516.25
IUPAC Name[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone
SMILESCOC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(c5ccc(F)cc5)C4)cc32)CC1
InChIInChI=1S/C30H33FN4O3/c1-37-25-11-6-21(7-12-25)30(36)35-18-22-3-2-14-32-29(22)33-26-13-10-24(17-27(26)35)34-15-16-38-28(19-34)20-4-8-23(31)9-5-20/h2-5,8-10,13-14,17,21,25,28H,6-7,11-12,15-16,18-19H2,1H3,(H,32,33)
InChIKeySZEAFMITVUJSAF-UHFFFAOYSA-N
XLogP5.59
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The IUPAC name of [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone (CID 121389608) is [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone.
What is the SMILES notation for [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The canonical SMILES for [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is COC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(N4CCOC(c5ccc(F)cc5)C4)cc32)CC1.
What is the InChIKey of [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
The InChIKey is SZEAFMITVUJSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN4O3/c1-37-25-11-6-21(7-12-25)30(36)35-18-22-3-2-14-32-29(22)33-26-13-10-24(17-27(26)35)34-15-16-38-28(19-34)20-4-8-23(31)9-5-20/h2-5,8-10,13-14,17,21,25,28H,6-7,11-12,15-16,18-19H2,1H3,(H,32,33).
What are the key properties of [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone?
[8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone has a molecular weight of 516.62 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-(4-fluorophenyl)morpholin-4-yl]-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-methoxycyclohexyl)methanone is sourced from PubChem (CID 121389608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).