4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile

C20H20FN5O2 — CID 142475995

IUPAC4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESN#Cc1cccc2c1OCCN(C(=O)C1CCN(c3ncc(F)cn3)CC1)C2
InChIInChI=1S/C20H20FN5O2/c21-17-11-23-20(24-12-17)25-6-4-14(5-7-25)19(27)26-8-9-28-18-15(10-22)2-1-3-16(18)13-26/h1-3,11-12,14H,4-9,13H2
InChIKeyZJTXRBCRCNHFBI-UHFFFAOYSA-N
MW381.41 g/mol
LogP2.12
Rot. Bonds2

About 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile

4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (PubChem CID 142475995) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.

Molecular Properties

Compound Name4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
PubChem CID142475995
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile
SMILESN#Cc1cccc2c1OCCN(C(=O)C1CCN(c3ncc(F)cn3)CC1)C2
InChIInChI=1S/C20H20FN5O2/c21-17-11-23-20(24-12-17)25-6-4-14(5-7-25)19(27)26-8-9-28-18-15(10-22)2-1-3-16(18)13-26/h1-3,11-12,14H,4-9,13H2
InChIKeyZJTXRBCRCNHFBI-UHFFFAOYSA-N
XLogP2.12
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The IUPAC name of 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile (CID 142475995) is 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile.
What is the SMILES notation for 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The canonical SMILES for 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is N#Cc1cccc2c1OCCN(C(=O)C1CCN(c3ncc(F)cn3)CC1)C2.
What is the InChIKey of 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
The InChIKey is ZJTXRBCRCNHFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c21-17-11-23-20(24-12-17)25-6-4-14(5-7-25)19(27)26-8-9-28-18-15(10-22)2-1-3-16(18)13-26/h1-3,11-12,14H,4-9,13H2.
What are the key properties of 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile?
4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile has a molecular weight of 381.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(5-fluoropyrimidin-2-yl)piperidine-4-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-9-carbonitrile is sourced from PubChem (CID 142475995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).