(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate

C28H22FN5O8 — CID 166138748

About (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate

(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate (PubChem CID 166138748) has the molecular formula C28H22FN5O8 and a molecular weight of 575.51 g/mol. Its IUPAC name is (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate.

Molecular Properties

• Compound Name: (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate
• PubChem CID: 166138748
• Molecular Formula: C28H22FN5O8
• Molecular Weight: 575.51 g/mol
• Exact Mass: 575.15
• IUPAC Name: (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H22FN5O8/c1-2-28(38)19-8-23-24-17(11-33(23)25(35)18(19)12-41-26(28)36)16(15-7-21(30)20(29)9-22(15)32-24)10-31-27(37)42-14-5-3-13(4-6-14)34(39)40/h3-9,38H,2,10-12,30H2,1H3,(H,31,37)/t28-/m0/s1
• InChIKey: OOUAAHXLBAABGH-NDEPHWFRSA-N
• XLogP: 3.00
• TPSA: 188.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.51
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate?

The IUPAC name of (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate (CID 166138748) is (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate.

What is the SMILES notation for (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate?

The canonical SMILES for (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2CNC(=O)Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate?

The InChIKey is OOUAAHXLBAABGH-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H22FN5O8/c1-2-28(38)19-8-23-24-17(11-33(23)25(35)18(19)12-41-26(28)36)16(15-7-21(30)20(29)9-22(15)32-24)10-31-27(37)42-14-5-3-13(4-6-14)34(39)40/h3-9,38H,2,10-12,30H2,1H3,(H,31,37)/t28-/m0/s1.

What are the key properties of (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate?

(4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate has a molecular weight of 575.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) N-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methyl]carbamate is sourced from PubChem (CID 166138748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).