1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C27H28ClFN4O2 — CID 129030910

IUPAC1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H28ClFN4O2/c28-23-9-7-21(17-24(23)29)33-14-11-25(27(33)34)31-12-4-13-32(16-15-31)26-10-8-22(18-30-26)35-19-20-5-2-1-3-6-20/h1-3,5-10,17-18,25H,4,11-16,19H2
InChIKeyMDSINQCIRPIOAY-UHFFFAOYSA-N
MW495.00 g/mol
LogP4.77
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 129030910) has the molecular formula C27H28ClFN4O2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID129030910
Molecular FormulaC27H28ClFN4O2
Molecular Weight495.00 g/mol
Exact Mass494.19
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESO=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1c1ccc(Cl)c(F)c1
InChIInChI=1S/C27H28ClFN4O2/c28-23-9-7-21(17-24(23)29)33-14-11-25(27(33)34)31-12-4-13-32(16-15-31)26-10-8-22(18-30-26)35-19-20-5-2-1-3-6-20/h1-3,5-10,17-18,25H,4,11-16,19H2
InChIKeyMDSINQCIRPIOAY-UHFFFAOYSA-N
XLogP4.77
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 129030910) is 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is O=C1C(N2CCCN(c3ccc(OCc4ccccc4)cn3)CC2)CCN1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is MDSINQCIRPIOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN4O2/c28-23-9-7-21(17-24(23)29)33-14-11-25(27(33)34)31-12-4-13-32(16-15-31)26-10-8-22(18-30-26)35-19-20-5-2-1-3-6-20/h1-3,5-10,17-18,25H,4,11-16,19H2.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 495.00 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[4-(5-phenylmethoxy-2-pyridinyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 129030910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).