3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

C28H31F2N7O4 — CID 58386647

IUPAC3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5noc(C(C)(F)F)c5C4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H31F2N7O4/c1-28(29,30)25-20-15-36(11-8-22(20)34-41-25)26(38)23-14-24(32-16-31-23)35-9-6-18(7-10-35)37-12-5-17-13-19(40-2)3-4-21(17)33-27(37)39/h3-4,13-14,16,18H,5-12,15H2,1-2H3,(H,33,39)
InChIKeySAGAJGMBHOLZFC-UHFFFAOYSA-N
MW567.60 g/mol
LogP3.84
Rot. Bonds5

About 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one

3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (PubChem CID 58386647) has the molecular formula C28H31F2N7O4 and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.

Molecular Properties

Compound Name3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
PubChem CID58386647
Molecular FormulaC28H31F2N7O4
Molecular Weight567.60 g/mol
Exact Mass567.24
IUPAC Name3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
SMILESCOc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5noc(C(C)(F)F)c5C4)ncn3)CC1)C(=O)N2
InChIInChI=1S/C28H31F2N7O4/c1-28(29,30)25-20-15-36(11-8-22(20)34-41-25)26(38)23-14-24(32-16-31-23)35-9-6-18(7-10-35)37-12-5-17-13-19(40-2)3-4-21(17)33-27(37)39/h3-4,13-14,16,18H,5-12,15H2,1-2H3,(H,33,39)
InChIKeySAGAJGMBHOLZFC-UHFFFAOYSA-N
XLogP3.84
TPSA116.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The IUPAC name of 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one (CID 58386647) is 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one.
What is the SMILES notation for 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The canonical SMILES for 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is COc1ccc2c(c1)CCN(C1CCN(c3cc(C(=O)N4CCc5noc(C(C)(F)F)c5C4)ncn3)CC1)C(=O)N2.
What is the InChIKey of 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
The InChIKey is SAGAJGMBHOLZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N7O4/c1-28(29,30)25-20-15-36(11-8-22(20)34-41-25)26(38)23-14-24(32-16-31-23)35-9-6-18(7-10-35)37-12-5-17-13-19(40-2)3-4-21(17)33-27(37)39/h3-4,13-14,16,18H,5-12,15H2,1-2H3,(H,33,39).
What are the key properties of 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one?
3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one has a molecular weight of 567.60 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[3-(1,1-difluoroethyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-5-carbonyl]pyrimidin-4-yl]piperidin-4-yl]-7-methoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one is sourced from PubChem (CID 58386647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).