1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C41H47F2N5O7 — CID 118173267

About 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173267) has the molecular formula C41H47F2N5O7 and a molecular weight of 759.85 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118173267
• Molecular Formula: C41H47F2N5O7
• Molecular Weight: 759.85 g/mol
• Exact Mass: 759.34
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC[C@H](C)/C=C(\F)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21
• InChI: InChI=1S/C41H47F2N5O7/c1-5-46-23-32(39(50)51)38(49)31-20-33(42)36(21-35(31)46)47-15-17-48(18-16-47)41(53)55-25-29-11-13-30(14-12-29)44-22-27(4)19-34(43)37(26(2)3)45-40(52)54-24-28-9-7-6-8-10-28/h6-14,19-21,23,26-27,37,44H,5,15-18,22,24-25H2,1-4H3,(H,45,52)(H,50,51)/b34-19-/t27-,37+/m1/s1
• InChIKey: LKVJFHYSUHAUCX-MBPPUWCMSA-N
• XLogP: 7.17
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.85
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 118173267) is 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC[C@H](C)/C=C(\F)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is LKVJFHYSUHAUCX-MBPPUWCMSA-N. The full InChI is InChI=1S/C41H47F2N5O7/c1-5-46-23-32(39(50)51)38(49)31-20-33(42)36(21-35(31)46)47-15-17-48(18-16-47)41(53)55-25-29-11-13-30(14-12-29)44-22-27(4)19-34(43)37(26(2)3)45-40(52)54-24-28-9-7-6-8-10-28/h6-14,19-21,23,26-27,37,44H,5,15-18,22,24-25H2,1-4H3,(H,45,52)(H,50,51)/b34-19-/t27-,37+/m1/s1.

What are the key properties of 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 759.85 g/mol, XLogP of 7.17, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[[4-[[(Z,2R,5S)-4-fluoro-2,6-dimethyl-5-(phenylmethoxycarbonylamino)hept-3-enyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).