N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide

C27H26FN3O6 — CID 178022058

About N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide

N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide (PubChem CID 178022058) has the molecular formula C27H26FN3O6 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide.

Molecular Properties

• Compound Name: N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide
• PubChem CID: 178022058
• Molecular Formula: C27H26FN3O6
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.18
• IUPAC Name: N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide
• SMILES: Cc1cc2c(CNC(=O)CCO)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC1CC1
• InChI: InChI=1S/C27H26FN3O6/c1-13-6-15-16(10-29-23(33)4-5-32)17-11-31-22(24(17)30-21(15)8-20(13)28)7-19-18(25(31)34)12-37-26(35)27(19,36)9-14-2-3-14/h6-8,14,32,36H,2-5,9-12H2,1H3,(H,29,33)/t27-/m0/s1
• InChIKey: OHQHYRFBZWIPAU-MHZLTWQESA-N
• XLogP: 1.92
• TPSA: 130.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide?

The IUPAC name of N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide (CID 178022058) is N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide.

What is the SMILES notation for N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide?

The canonical SMILES for N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide is Cc1cc2c(CNC(=O)CCO)c3c(nc2cc1F)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC1CC1.

What is the InChIKey of N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide?

The InChIKey is OHQHYRFBZWIPAU-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FN3O6/c1-13-6-15-16(10-29-23(33)4-5-32)17-11-31-22(24(17)30-21(15)8-20(13)28)7-19-18(25(31)34)12-37-26(35)27(19,36)9-14-2-3-14/h6-8,14,32,36H,2-5,9-12H2,1H3,(H,29,33)/t27-/m0/s1.

What are the key properties of N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide?

N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide has a molecular weight of 507.52 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(19S)-19-(cyclopropylmethyl)-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-10-yl]methyl]-3-hydroxypropanamide is sourced from PubChem (CID 178022058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).