9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate

C35H29ClF2N6O4 — CID 141332464

About 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate

9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate (PubChem CID 141332464) has the molecular formula C35H29ClF2N6O4 and a molecular weight of 671.10 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
• PubChem CID: 141332464
• Molecular Formula: C35H29ClF2N6O4
• Molecular Weight: 671.10 g/mol
• Exact Mass: 670.19
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate
• SMILES: C[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)COC1)c1c(F)c(Cl)c(-c2ccccc2)c(-c2nnn(C)n2)c1F
• InChI: InChI=1S/C35H29ClF2N6O4/c1-19(26-30(37)28(32-41-43-44(2)42-32)27(29(36)31(26)38)20-10-4-3-5-11-20)39-33(45)35(17-47-18-35)40-34(46)48-16-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25H,16-18H2,1-2H3,(H,39,45)(H,40,46)/t19-/m1/s1
• InChIKey: MGTXKKMPBBZNBK-LJQANCHMSA-N
• XLogP: 5.96
• TPSA: 120.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.10
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate (CID 141332464) is 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate is C[C@@H](NC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)COC1)c1c(F)c(Cl)c(-c2ccccc2)c(-c2nnn(C)n2)c1F.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

The InChIKey is MGTXKKMPBBZNBK-LJQANCHMSA-N. The full InChI is InChI=1S/C35H29ClF2N6O4/c1-19(26-30(37)28(32-41-43-44(2)42-32)27(29(36)31(26)38)20-10-4-3-5-11-20)39-33(45)35(17-47-18-35)40-34(46)48-16-25-23-14-8-6-12-21(23)22-13-7-9-15-24(22)25/h3-15,19,25H,16-18H2,1-2H3,(H,39,45)(H,40,46)/t19-/m1/s1.

What are the key properties of 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate?

9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate has a molecular weight of 671.10 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[3-[[(1R)-1-[3-chloro-2,6-difluoro-5-(2-methyltetrazol-5-yl)-4-phenylphenyl]ethyl]carbamoyl]oxetan-3-yl]carbamate is sourced from PubChem (CID 141332464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).