1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone

C30H39F2N5O3 — CID 23878215

IUPAC1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(N(CCN2CCOCC2)Cc2ccc(F)cc2)CN1C(=O)c1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C30H39F2N5O3/c31-25-6-2-23(3-7-25)21-36(15-14-34-16-18-40-19-17-34)27-20-28(30(39)35-12-1-10-33-11-13-35)37(22-27)29(38)24-4-8-26(32)9-5-24/h2-9,27-28,33H,1,10-22H2
InChIKeyGZHBGMGCPQUSBK-UHFFFAOYSA-N
MW555.67 g/mol
LogP2.20
Rot. Bonds8

About 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone

1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone (PubChem CID 23878215) has the molecular formula C30H39F2N5O3 and a molecular weight of 555.67 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
PubChem CID23878215
Molecular FormulaC30H39F2N5O3
Molecular Weight555.67 g/mol
Exact Mass555.30
IUPAC Name1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone
SMILESO=C(C1CC(N(CCN2CCOCC2)Cc2ccc(F)cc2)CN1C(=O)c1ccc(F)cc1)N1CCCNCC1
InChIInChI=1S/C30H39F2N5O3/c31-25-6-2-23(3-7-25)21-36(15-14-34-16-18-40-19-17-34)27-20-28(30(39)35-12-1-10-33-11-13-35)37(22-27)29(38)24-4-8-26(32)9-5-24/h2-9,27-28,33H,1,10-22H2
InChIKeyGZHBGMGCPQUSBK-UHFFFAOYSA-N
XLogP2.20
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[benzyl(2-morpholin-4-ylethyl)amino]-1-(3-methoxybenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23857238
[4-[2-morpholin-4-ylethyl-[(4-nitrophenyl)methyl]amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765257
[4-[benzyl(thiophen-2-ylmethyl)amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23903046
[4-[cyclohexylmethyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)pyrrolidin-2-yl]-(1,4-diazepan-1-yl)methanone
CID 23850754
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23940524
N-[1-(4-fluorobenzoyl)-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 23795706
N-[1-acetyl-5-(piperazine-1-carbonyl)pyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-carboxamide
CID 23765294
cyclopropyl-[2-(1,4-diazepane-1-carbonyl)-4-[2-methoxyethyl-[(4-nitrophenyl)methyl]amino]pyrrolidin-1-yl]methanone
CID 23907036
N-cyclopropyl-N-[5-(1,4-diazepane-1-carbonyl)-1-(4-methylbenzoyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 23962906
[1-(4-methylbenzoyl)-4-[(2-methylphenyl)methyl-(oxolan-2-ylmethyl)amino]pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23765977
[4-[benzyl(cyclopropyl)amino]-1-(pyridine-3-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23990632
2-methoxy-1-[4-[(4-methylphenyl)methyl-(2-methylpropyl)amino]-2-(piperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 23741902

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone (CID 23878215) is 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone is O=C(C1CC(N(CCN2CCOCC2)Cc2ccc(F)cc2)CN1C(=O)c1ccc(F)cc1)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone?
The InChIKey is GZHBGMGCPQUSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F2N5O3/c31-25-6-2-23(3-7-25)21-36(15-14-34-16-18-40-19-17-34)27-20-28(30(39)35-12-1-10-33-11-13-35)37(22-27)29(38)24-4-8-26(32)9-5-24/h2-9,27-28,33H,1,10-22H2.
What are the key properties of 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone?
1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone has a molecular weight of 555.67 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(4-fluorobenzoyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]pyrrolidin-2-yl]methanone is sourced from PubChem (CID 23878215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).