(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one

C24H26ClF2N7O2 — CID 146191443

IUPAC(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)cnc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C24H26ClF2N7O2/c1-33-21-15(18-19(22(33)35)36-9-4-17(31-18)13-2-3-13)10-14(11-28-21)30-20-16(25)12-29-23(32-20)34-7-5-24(26,27)6-8-34/h10-13,17,31H,2-9H2,1H3,(H,29,30,32)/t17-/m1/s1
InChIKeyJCHBBUPMUXGMQG-QGZVFWFLSA-N
MW517.97 g/mol
LogP4.33
Rot. Bonds4

About (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one

(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one (PubChem CID 146191443) has the molecular formula C24H26ClF2N7O2 and a molecular weight of 517.97 g/mol. Its IUPAC name is (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one.

Molecular Properties

Compound Name(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one
PubChem CID146191443
Molecular FormulaC24H26ClF2N7O2
Molecular Weight517.97 g/mol
Exact Mass517.18
IUPAC Name(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one
SMILESCn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)cnc31)N[C@@H](C1CC1)CCO2
InChIInChI=1S/C24H26ClF2N7O2/c1-33-21-15(18-19(22(33)35)36-9-4-17(31-18)13-2-3-13)10-14(11-28-21)30-20-16(25)12-29-23(32-20)34-7-5-24(26,27)6-8-34/h10-13,17,31H,2-9H2,1H3,(H,29,30,32)/t17-/m1/s1
InChIKeyJCHBBUPMUXGMQG-QGZVFWFLSA-N
XLogP4.33
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.97
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one?
The IUPAC name of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one (CID 146191443) is (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one.
What is the SMILES notation for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one?
The canonical SMILES for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one is Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)CC5)ncc4Cl)cnc31)N[C@@H](C1CC1)CCO2.
What is the InChIKey of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one?
The InChIKey is JCHBBUPMUXGMQG-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H26ClF2N7O2/c1-33-21-15(18-19(22(33)35)36-9-4-17(31-18)13-2-3-13)10-14(11-28-21)30-20-16(25)12-29-23(32-20)34-7-5-24(26,27)6-8-34/h10-13,17,31H,2-9H2,1H3,(H,29,30,32)/t17-/m1/s1.
What are the key properties of (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one?
(2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one has a molecular weight of 517.97 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-10-[[5-chloro-2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]amino]-2-cyclopropyl-7-methyl-1,2,3,4-tetrahydro-[1,4]oxazepino[2,3-c][1,8]naphthyridin-6-one is sourced from PubChem (CID 146191443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).