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(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

C22H26N4O2 — CID 97196301

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(c3ccccc3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C22H26N4O2/c27-21-15-19(17-26(21)16-18-7-9-23-10-8-18)22(28)25-12-4-11-24(13-14-25)20-5-2-1-3-6-20/h1-3,5-10,19H,4,11-17H2/t19-/m0/s1
InChIKeyLPWYBBKRLKBFKU-IBGZPJMESA-N
MW378.48 g/mol
LogP2.17
Rot. Bonds4

About (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one

(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one (PubChem CID 97196301) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
PubChem CID97196301
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCCN(c3ccccc3)CC2)CN1Cc1ccncc1
InChIInChI=1S/C22H26N4O2/c27-21-15-19(17-26(21)16-18-7-9-23-10-8-18)22(28)25-12-4-11-24(13-14-25)20-5-2-1-3-6-20/h1-3,5-10,19H,4,11-17H2/t19-/m0/s1
InChIKeyLPWYBBKRLKBFKU-IBGZPJMESA-N
XLogP2.17
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one?
The IUPAC name of (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one (CID 97196301) is (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCCN(c3ccccc3)CC2)CN1Cc1ccncc1.
What is the InChIKey of (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one?
The InChIKey is LPWYBBKRLKBFKU-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N4O2/c27-21-15-19(17-26(21)16-18-7-9-23-10-8-18)22(28)25-12-4-11-24(13-14-25)20-5-2-1-3-6-20/h1-3,5-10,19H,4,11-17H2/t19-/m0/s1.
What are the key properties of (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one?
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one has a molecular weight of 378.48 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 97196301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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