9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate

C43H43F2N3O6 — CID 118162419

IUPAC9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C43H43F2N3O6/c1-3-51-41(52-4-2)26-48(25-31-15-12-20-40(45)46-31)42(49)39(23-30-21-22-32(24-38(30)44)53-27-29-13-6-5-7-14-29)47-43(50)54-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h5-22,24,37,39,41H,3-4,23,25-28H2,1-2H3,(H,47,50)/t39-/m0/s1
InChIKeyYEEVNZNBERPNIP-KDXMTYKHSA-N
MW735.83 g/mol
LogP7.82
Rot. Bonds17

About 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate

9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 118162419) has the molecular formula C43H43F2N3O6 and a molecular weight of 735.83 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID118162419
Molecular FormulaC43H43F2N3O6
Molecular Weight735.83 g/mol
Exact Mass735.31
IUPAC Name9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCOC(CN(Cc1cccc(F)n1)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC
InChIInChI=1S/C43H43F2N3O6/c1-3-51-41(52-4-2)26-48(25-31-15-12-20-40(45)46-31)42(49)39(23-30-21-22-32(24-38(30)44)53-27-29-13-6-5-7-14-29)47-43(50)54-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h5-22,24,37,39,41H,3-4,23,25-28H2,1-2H3,(H,47,50)/t39-/m0/s1
InChIKeyYEEVNZNBERPNIP-KDXMTYKHSA-N
XLogP7.82
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate (CID 118162419) is 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate is CCOC(CN(Cc1cccc(F)n1)C(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1F)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YEEVNZNBERPNIP-KDXMTYKHSA-N. The full InChI is InChI=1S/C43H43F2N3O6/c1-3-51-41(52-4-2)26-48(25-31-15-12-20-40(45)46-31)42(49)39(23-30-21-22-32(24-38(30)44)53-27-29-13-6-5-7-14-29)47-43(50)54-28-37-35-18-10-8-16-33(35)34-17-9-11-19-36(34)37/h5-22,24,37,39,41H,3-4,23,25-28H2,1-2H3,(H,47,50)/t39-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate?
9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 735.83 g/mol, XLogP of 7.82, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2S)-1-[2,2-diethoxyethyl-[(6-fluoro-2-pyridinyl)methyl]amino]-3-(2-fluoro-4-phenylmethoxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 118162419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).