(2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

C27H30ClF2N5O3 — CID 170433428

About (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one

(2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (PubChem CID 170433428) has the molecular formula C27H30ClF2N5O3 and a molecular weight of 546.02 g/mol. Its IUPAC name is (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

Molecular Properties

• Compound Name: (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
• PubChem CID: 170433428
• Molecular Formula: C27H30ClF2N5O3
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.20
• IUPAC Name: (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one
• SMILES: Cn1c(=O)c2c(c3cc(Nc4cc(N5CCC(CO)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2
• InChI: InChI=1S/C27H30ClF2N5O3/c1-34-21-5-4-17(32-20-11-22(31-12-19(20)28)35-8-6-15(13-36)7-9-35)10-18(21)23-24(26(34)37)38-14-27(29,30)25(33-23)16-2-3-16/h4-5,10-12,15-16,25,33,36H,2-3,6-9,13-14H2,1H3,(H,31,32)/t25-/m0/s1
• InChIKey: FKMDEGGAOLKQGR-VWLOTQADSA-N
• XLogP: 4.76
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

The IUPAC name of (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one (CID 170433428) is (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one.

What is the SMILES notation for (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

The canonical SMILES for (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is Cn1c(=O)c2c(c3cc(Nc4cc(N5CCC(CO)CC5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2.

What is the InChIKey of (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

The InChIKey is FKMDEGGAOLKQGR-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30ClF2N5O3/c1-34-21-5-4-17(32-20-11-22(31-12-19(20)28)35-8-6-15(13-36)7-9-35)10-18(21)23-24(26(34)37)38-14-27(29,30)25(33-23)16-2-3-16/h4-5,10-12,15-16,25,33,36H,2-3,6-9,13-14H2,1H3,(H,31,32)/t25-/m0/s1.

What are the key properties of (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one?

(2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one has a molecular weight of 546.02 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-10-[[5-chloro-2-[4-(hydroxymethyl)piperidin-1-yl]-4-pyridinyl]amino]-2-cyclopropyl-3,3-difluoro-7-methyl-2,4-dihydro-1H-[1,4]oxazepino[2,3-c]quinolin-6-one is sourced from PubChem (CID 170433428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).